Machine learning with physicochemical relationships: solubility prediction in organic solvents and water

Solubility prediction remains a critical challenge in drug development, synthetic route and chemical process design, extraction and crystallisation. Here we report a successful approach to solubility prediction in organic solvents and water using a combination of machine learning (ANN, SVM, RF, Extr...

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Detalles Bibliográficos
Autores principales: Boobier, Samuel, Hose, David R. J., Blacker, A. John, Nguyen, Bao N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7666209/
https://www.ncbi.nlm.nih.gov/pubmed/33188226
http://dx.doi.org/10.1038/s41467-020-19594-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7666209/
https://www.ncbi.nlm.nih.gov/pubmed/33188226
http://dx.doi.org/10.1038/s41467-020-19594-z

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